GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-14-ts-t1-t2 3m-tbudavephos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/917 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.094148 |
| Pd1 | C9 | 2.179362 |
| Pd1 | O2 | 1.987844 |
| Pd1 | P28 | 2.350643 |
| O2 | H3 | 0.977978 |
| O4 | B7 | 1.505399 |
| O4 | H6 | 0.983602 |
| O5 | B7 | 1.418971 |
| O5 | H27 | 0.971739 |
| B7 | C9 | 1.891390 |
| B7 | O8 | 1.417823 |
| O8 | H26 | 0.972332 |
| C9 | C11 | 1.439522 |
| C9 | C10 | 1.404320 |
| C10 | H21 | 1.102259 |
| C10 | C14 | 1.423261 |
| C11 | H19 | 1.098813 |
| C11 | C12 | 1.383288 |
| C12 | H20 | 1.102078 |
| C12 | C13 | 1.428778 |
| C13 | C18 | 1.423946 |
| C13 | C14 | 1.444703 |
| C14 | C15 | 1.427316 |
| C15 | H24 | 1.101440 |
| C15 | C16 | 1.386662 |
| C16 | H25 | 1.100540 |
| C16 | C17 | 1.421767 |
| C17 | H22 | 1.100818 |
| C17 | C18 | 1.388600 |
| C18 | H23 | 1.101402 |
| P28 | C55 | 1.866370 |
| P28 | C42 | 1.924855 |
| P28 | C29 | 1.939311 |
| C29 | C38 | 1.537976 |
| C29 | C34 | 1.540397 |
| C29 | C30 | 1.543954 |
| C30 | H32 | 1.110061 |
| C30 | H31 | 1.105514 |
| C30 | H33 | 1.110767 |
| C34 | H35 | 1.110850 |
| C34 | H36 | 1.107471 |
| C34 | H37 | 1.107947 |
| C38 | H41 | 1.105752 |
| C38 | H40 | 1.106174 |
| C38 | H39 | 1.111076 |
| C42 | C43 | 1.540980 |
| C42 | C51 | 1.537139 |
| C42 | C47 | 1.540848 |
| C43 | H44 | 1.109445 |
| C43 | H46 | 1.110899 |
| C43 | H45 | 1.107858 |
| C47 | H50 | 1.107551 |
| C47 | H48 | 1.108667 |
| C47 | H49 | 1.111016 |
| C51 | H53 | 1.106518 |
| C51 | H52 | 1.111061 |
| C51 | H54 | 1.105944 |
| C55 | C56 | 1.426939 |
| C55 | C82 | 1.417816 |
| C56 | C76 | 1.418040 |
| C56 | C57 | 1.491307 |
| C57 | C66 | 1.437972 |
| C57 | C58 | 1.407851 |
| C58 | H65 | 1.096044 |
| C58 | C59 | 1.402625 |
| C59 | C61 | 1.399519 |
| C59 | H60 | 1.099011 |
| C61 | H62 | 1.100793 |
| C61 | C63 | 1.401239 |
| C63 | H64 | 1.097045 |
| C63 | C66 | 1.420553 |
| C66 | N67 | 1.405899 |
| N67 | C72 | 1.457547 |
| N67 | C68 | 1.448960 |
| C68 | H71 | 1.107384 |
| C68 | H70 | 1.118708 |
| C68 | H69 | 1.109107 |
| C72 | H74 | 1.110432 |
| C72 | H73 | 1.100665 |
| C72 | H75 | 1.116002 |
| C76 | H77 | 1.099072 |
| C76 | C78 | 1.395283 |
| C78 | C80 | 1.402919 |
| C78 | H79 | 1.100591 |
| C80 | C82 | 1.397719 |
| C80 | H81 | 1.100377 |
| C82 | H83 | 1.094946 |
Solvation input
| CPCM Dielectric | -0.01858592Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2089.54885735 | Eh |
| Nuclear Repulsion | 5730.77195483 | Eh |
| Electronic Energy | -7820.32081219 | Eh |
| One Electron Energy | -14324.23674438 | Eh |
| Two Electron Energy | 6503.91593219 | Eh |
| Potential Energy | -4092.53281995 | Eh |
| Kinetic Energy | 2002.98396260 | Eh |
| Virial Ratio | 2.04321797 | |
| MP2 Energy | -2092.90520066 | Eh |
| Dispersion correction | -0.082688384 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.06201 | -53.07405 | 1.98796 |
| y | 8.97365 | -9.43544 | -0.46179 |
| z | -7.50990 | 7.44049 | -0.06941 |
| μ [Debye] | 5.19052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.54885735 | Eh |
| CPCM Dielectric | -0.01858592 | Eh |
| Nuclear Repulsion | 5730.77195483 | Eh |
| MP2 Energy | -2092.90520066 | Eh |
| Dispersion correction | -0.082688384 | Eh |
Report data
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